Chemical : (2-Carboxy-2-hydroxyethyl)(hydroxy)oxophosphanium
Casrn : 85178-64-9 |
MolName : (2-Carboxy-2-hydroxyethyl)(hydroxy)oxophosphanium |
MolecularFormula : C3H6O5P |
Smiles : OC(C[P+](O)=O)C(O)=O |
InChI : InChI=1S/C3H7O5P/c4-2(3(5)6)1-9(7)8/h2,4,9H,1H2,(H,5,6)(H,7,8)/q+1 |
InChIK : MFLAMKWWSDFXTB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3bddab594813b637 |
TotalMolweight : 153.05 |
Molweight : 153.05 |
MonoisotopicMass : 152.995287 |
CLogP : -3.0238 |
CLogS : 0.046 |
H Acceptors : 5 |
H Donors : 3 |
TotalSurfaceArea : 89.6 |
Relative PSA : 0.72969 |
PolarSurfaceArea : 94.83 |
Druglikeness : -12.544 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.66667 |
Molecula Flexibility : 0.77434 |
Molecular Complexity : 0.62123 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Sp3Atoms : 6 |
AcidicOxygens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |